2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H27F2N5O5S — CID 87055648

IUPAC2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(C)c4nnn(Cc5ccc(F)cc5)c(=O)c4c3)cc12
InChIInChI=1S/C33H27F2N5O5S/c1-18-13-21(14-26-30(18)37-38-40(33(26)42)17-19-5-9-22(34)10-6-19)24-15-25-28(16-27(24)39(3)46(4,43)44)45-31(29(25)32(41)36-2)20-7-11-23(35)12-8-20/h5-16H,17H2,1-4H3,(H,36,41)
InChIKeyWUWSRFYMNKHGQF-UHFFFAOYSA-N
MW643.67 g/mol
LogP5.26
Rot. Bonds7

About 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87055648) has the molecular formula C33H27F2N5O5S and a molecular weight of 643.67 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID87055648
Molecular FormulaC33H27F2N5O5S
Molecular Weight643.67 g/mol
Exact Mass643.17
IUPAC Name2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(C)c4nnn(Cc5ccc(F)cc5)c(=O)c4c3)cc12
InChIInChI=1S/C33H27F2N5O5S/c1-18-13-21(14-26-30(18)37-38-40(33(26)42)17-19-5-9-22(34)10-6-19)24-15-25-28(16-27(24)39(3)46(4,43)44)45-31(29(25)32(41)36-2)20-7-11-23(35)12-8-20/h5-16H,17H2,1-4H3,(H,36,41)
InChIKeyWUWSRFYMNKHGQF-UHFFFAOYSA-N
XLogP5.26
TPSA127.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.67
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87055648) is 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(C)c4nnn(Cc5ccc(F)cc5)c(=O)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is WUWSRFYMNKHGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O5S/c1-18-13-21(14-26-30(18)37-38-40(33(26)42)17-19-5-9-22(34)10-6-19)24-15-25-28(16-27(24)39(3)46(4,43)44)45-31(29(25)32(41)36-2)20-7-11-23(35)12-8-20/h5-16H,17H2,1-4H3,(H,36,41).
What are the key properties of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 643.67 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-8-methyl-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87055648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).